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Information card for entry 2232476
Preview
| Coordinates | 2232476.cif |
|---|---|
| Structure factors | 2232476.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Butylpyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nicklate(III) |
|---|---|
| Formula | C17 H14 N5 Ni S4 |
| Calculated formula | C17 H14 N5 Ni S4 |
| SMILES | [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(ccccc1)CCCC |
| Title of publication | 1-Butylpyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III) |
| Authors of publication | Duan, Hai-Bao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1567 |
| a | 9.2764 ± 0.0011 Å |
| b | 9.9863 ± 0.0011 Å |
| c | 12.7115 ± 0.0015 Å |
| α | 81.695 ± 0.009° |
| β | 75.882 ± 0.01° |
| γ | 64.48 ± 0.011° |
| Cell volume | 1029.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232476.cif 2232476.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232476.cif 2232476.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232476.cif 2232476.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232476.cif 2232476.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232476.cif 2232476.hkl |
| 31138 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232476 via cif-deposit CGI script. |
2232476.cif |
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Users of the data should acknowledge the original authors of the
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